ContaminantDB: Betavulgarin

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-25 23:43:01 UTC

Update Date

2016-11-09 01:18:27 UTC

Accession Number

CHEM027405

Identification

Common Name

Betavulgarin

Class

Small Molecule

Description

A hydroxyisoflavone that is isoflavone substituted by a hydroxy group at position 2', a methoxy group at position 5 and a methylenedioxy group across positions 6 and 7 respectively.

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Value	Source
2'-Hydroxy-5-methoxy-6,7-methylenedioxyisoflavone	ChEBI
7-(2-Hydroxyphenyl)-9-methoxy-8H-(1,3)dioxolo(4,5-g)chromen-8-one	MeSH

Chemical Formula

C₁₇H₁₂O₆

Average Molecular Mass

312.274 g/mol

Monoisotopic Mass

312.063 g/mol

CAS Registry Number

51068-94-1

IUPAC Name

7-(2-hydroxyphenyl)-9-methoxy-2H,8H-[1,3]dioxolo[4,5-g]chromen-8-one

Traditional Name

betavulgarin

SMILES

COC1=C2OCOC2=CC2=C1C(=O)C(=CO2)C1=CC=CC=C1O

InChI Identifier

InChI=1S/C17H12O6/c1-20-17-14-12(6-13-16(17)23-8-22-13)21-7-10(15(14)19)9-4-2-3-5-11(9)18/h2-7,18H,8H2,1H3

InChI Key

NDVRQFZUJRMKKP-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as isoflavones. These are polycyclic compounds containing a 2-isoflavene skeleton which bears a ketone group at the C4 carbon atom.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Isoflavonoids

Sub Class

Isoflav-2-enes

Direct Parent

Isoflavones

Alternative Parents

Substituents

Hydroxyisoflavonoid
Isoflavone
Chromone
Benzopyran
1-benzopyran
Benzodioxole
Anisole
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Phenol
Pyranone
Monocyclic benzene moiety
Benzenoid
Pyran
Heteroaromatic compound
Vinylogous ester
Organoheterocyclic compound
Ether
Oxacycle
Acetal
Organooxygen compound
Hydrocarbon derivative
Organic oxygen compound
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

hydroxyisoflavone (CHEBI:3081 )
methoxyisoflavone (CHEBI:3081 )
isoflavones (C10201 )
Isoflavonoids (C10201 )
Isoflavonoids (LMPK12050361 )

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.11 g/L	ALOGPS
logP	2.67	ALOGPS
logP	2.5	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	8.66	ChemAxon
pKa (Strongest Basic)	-4.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	74.22 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	79.95 m³·mol⁻¹	ChemAxon
Polarizability	30.73 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-0019000000-cf27b403f1f851b39b9f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-4069000000-f1d7b7941835d870a2e2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0udi-2490000000-aab1ca8d9f6100083838	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0019000000-de6d144144be5a77bc85	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-02t9-0094000000-77bc55cee1f6540e4fd3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0007-5590000000-8688b3faaffe0c937687	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-0009000000-fbd933023572de11abf0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-0009000000-fbd933023572de11abf0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-03e9-0197000000-bebe7428ab51ab6a912d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0009000000-b504eaff11e6208b17b1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03di-0029000000-7a303f5b7aea5212b45a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0gc3-0090000000-c27fdffadd025e7fd9ab	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

HMDB0303334

FooDB ID

FDB011161

Phenol Explorer ID

Not Available

KNApSAcK ID

C00002509

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

ChEBI ID

PubChem Compound ID

Kegg Compound ID

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

1. https://www.ncbi.nlm.nih.gov/pubmed/?term=18472117

2. https://www.ncbi.nlm.nih.gov/pubmed/?term=7765684

Betavulgarin (CHEM027405)

Structure for CHEM027405: Betavulgarin